N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide

C21H16ClFN2O2S — CID 20524501

IUPACN-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide
SMILESO=C(NC(=O)c1ccccc1F)Nc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClFN2O2S/c22-15-7-5-14(6-8-15)13-28-17-11-9-16(10-12-17)24-21(27)25-20(26)18-3-1-2-4-19(18)23/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyOQAAGJSEGKNEPJ-UHFFFAOYSA-N
MW414.89 g/mol
LogP5.73
Rot. Bonds5

About N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide

N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide (PubChem CID 20524501) has the molecular formula C21H16ClFN2O2S and a molecular weight of 414.89 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide
PubChem CID20524501
Molecular FormulaC21H16ClFN2O2S
Molecular Weight414.89 g/mol
Exact Mass414.06
IUPAC NameN-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide
SMILESO=C(NC(=O)c1ccccc1F)Nc1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H16ClFN2O2S/c22-15-7-5-14(6-8-15)13-28-17-11-9-16(10-12-17)24-21(27)25-20(26)18-3-1-2-4-19(18)23/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyOQAAGJSEGKNEPJ-UHFFFAOYSA-N
XLogP5.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-2,4-difluorobenzamide
CID 3754740
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]acetamide
CID 71199638
N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47985502
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
CID 22784520
2-(4-chloro-2-fluorophenyl)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 100757828
5-[(4-chlorophenyl)sulfanylmethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 2804180
1-methyl-3-[4-(phenylsulfanylmethyl)phenyl]urea
CID 134116571
2-methylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2233430
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750
2-chloro-N-[[3,5-dichloro-4-(4-chlorophenyl)sulfanylphenyl]carbamoyl]benzamide
CID 13186097

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide (CID 20524501) is N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide is O=C(NC(=O)c1ccccc1F)Nc1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide?
The InChIKey is OQAAGJSEGKNEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2S/c22-15-7-5-14(6-8-15)13-28-17-11-9-16(10-12-17)24-21(27)25-20(26)18-3-1-2-4-19(18)23/h1-12H,13H2,(H2,24,25,26,27).
What are the key properties of N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide?
N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide has a molecular weight of 414.89 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methylsulfanyl]phenyl]carbamoyl]-2-fluorobenzamide is sourced from PubChem (CID 20524501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).